V5B6: enthalpy of formation

1 accepted literature formation-enthalpy value(s) (model 1); Materials Project -80.098 kJ/mol-atom (mp-aaacqqrp); OQMD -78.876 kJ/mol-atom (oqmd-1454661).

Systems: B–V

Literature values

Enthalpy of formation of V5B6 reported in the literature (1)
ValuePhase as printedT (K)ClassMethodSystemSourceLocationQuote
-70.116 kJ/mol-atomV5B6modelB–V[1] Spear 1981Table 2, p. 4, row 8
report

Uncertainty budget

Components kept separate, in the value's unit (literature SCHEMA.md, UNCERTAINTY_CALIBRATION.md): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged.

Uncertainty budget of the literature values of V5B6
ValueUnitPrintedReadingMethod (class, basis)CompositionScatterConversionEffective
-70.116kJ/mol-atom5.000e-43.9 (model_calculated, calibrated)3.9

DFT formation energies

Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom.

DFT formation energy of V5B6
SourceEntrykJ/mol-atomeV/atomSpace groupE above hull (kJ/mol-atom)E above hull (eV/atom)Theoretical
Materials Projectmp-aaacqqrp-80.098-0.830157Cmmm00yes
OQMDoqmd-1454661-78.876-0.817497Cmmm00yes

DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. doi:10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. doi:10.1007/s11837-013-0755-4 (CC BY 4.0);

Sources

  1. K.E. Spear, J.H. Blanks, M.S. Wang, Thermodynamic modeling of the VB system, Journal of the Less Common Metals 82, 237-243 (1981). doi:10.1016/0022-5088(81)90224-1